GENERAL INFO
| Title: | difenoconazole_RS_CONF74_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209804 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.733412 |
| Cl2 | C27 | 1.732103 |
| O3 | C10 | 1.427144 |
| O3 | C9 | 1.397024 |
| O4 | C12 | 1.417323 |
| O4 | C9 | 1.404429 |
| O5 | C22 | 1.371435 |
| O5 | C19 | 1.363602 |
| N6 | C11 | 1.438384 |
| N6 | N7 | 1.336209 |
| N6 | C20 | 1.334040 |
| N7 | C21 | 1.306930 |
| N8 | C21 | 1.346862 |
| N8 | C20 | 1.310226 |
| C9 | C11 | 1.535446 |
| C9 | C13 | 1.524559 |
| C10 | C12 | 1.514822 |
| C10 | C14 | 1.506066 |
| C10 | H28 | 1.096829 |
| C11 | H29 | 1.090195 |
| C11 | H30 | 1.087761 |
| C12 | H31 | 1.097179 |
| C12 | H32 | 1.089970 |
| C13 | C15 | 1.393060 |
| C13 | C16 | 1.392619 |
| C14 | H35 | 1.090863 |
| C14 | H34 | 1.090182 |
| C14 | H33 | 1.089636 |
| C15 | C17 | 1.387265 |
| C16 | C18 | 1.382166 |
| C16 | H36 | 1.080386 |
| C17 | C19 | 1.386936 |
| C17 | H37 | 1.081844 |
| C18 | C19 | 1.386046 |
| C18 | H38 | 1.081657 |
| C20 | H39 | 1.077931 |
| C21 | H40 | 1.078571 |
| C22 | C24 | 1.388532 |
| C22 | C23 | 1.386383 |
| C23 | C25 | 1.385726 |
| C23 | H41 | 1.081750 |
| C24 | C26 | 1.386005 |
| C24 | H42 | 1.082028 |
| C25 | C27 | 1.385369 |
| C25 | H43 | 1.081040 |
| C26 | C27 | 1.385992 |
| C26 | H44 | 1.081078 |
Solvation input
| CPCM Dielectric | -0.03424011Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2044.68974434 | Eh |
| Nuclear Repulsion | 2700.82205492 | Eh |
| Electronic Energy | -4745.51179926 | Eh |
| One Electron Energy | -8172.28921188 | Eh |
| Two Electron Energy | 3426.77741262 | Eh |
| Potential Energy | -4083.39291035 | Eh |
| Kinetic Energy | 2038.70316601 | Eh |
| Virial Ratio | 2.00293646 | |
| Dispersion correction | -0.024495734 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.79208 | -33.85238 | -0.06030 |
| y | -0.31597 | 1.28695 | 0.97097 |
| z | -12.17624 | 10.26203 | -1.91421 |
| μ [Debye] | 5.45784 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68974434 | Eh |
| Final Single Point Energy | -2044.71424008 | |
| CPCM Dielectric | -0.03424011 | Eh |
| Nuclear Repulsion | 2700.82205492 | Eh |
| Dispersion correction | -0.024495734 | Eh |
Report data
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